3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C21H17F2N3O2S — CID 10645404

IUPAC3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cnc2c(-c3ccc(F)c(F)c3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
InChIInChI=1S/C21H17F2N3O2S/c1-12-11-24-21-19(15-6-9-17(22)18(23)10-15)20(25-26(21)13(12)2)14-4-7-16(8-5-14)29(3,27)28/h4-11H,1-3H3
InChIKeyIXSXXLVHKHPHNR-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.36
Rot. Bonds3

About 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 10645404) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID10645404
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cnc2c(-c3ccc(F)c(F)c3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
InChIInChI=1S/C21H17F2N3O2S/c1-12-11-24-21-19(15-6-9-17(22)18(23)10-15)20(25-26(21)13(12)2)14-4-7-16(8-5-14)29(3,27)28/h4-11H,1-3H3
InChIKeyIXSXXLVHKHPHNR-UHFFFAOYSA-N
XLogP4.36
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 10645404) is 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is Cc1cnc2c(-c3ccc(F)c(F)c3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C.
What is the InChIKey of 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IXSXXLVHKHPHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-12-11-24-21-19(15-6-9-17(22)18(23)10-15)20(25-26(21)13(12)2)14-4-7-16(8-5-14)29(3,27)28/h4-11H,1-3H3.
What are the key properties of 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 413.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 10645404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).